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Molecular Dynamics Simulations

Simulations offer a valuable complement to experimental techniques by providing both, high-resolution dynamic and structural resolution. Simulations and modeling are essential for integrating experimental data, testing and developing hypotheses, providing mechanistic insights and suggest new experiments. Simulations can provide not just qualitative but also quantitative insights such as free energies and kinetic rates.

MSU's biophysics group has strong expertise with large-scale simulations of complexes and interacting proteins up to cellular environments, the development of coarse-grained and continuum models, and the study of protein-ligand binding events via enhanced sampling techniques.